N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide

C26H29ClN4O7 — CID 25165041

About N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide

N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide (PubChem CID 25165041) has the molecular formula C26H29ClN4O7 and a molecular weight of 544.99 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
• PubChem CID: 25165041
• Molecular Formula: C26H29ClN4O7
• Molecular Weight: 544.99 g/mol
• Exact Mass: 544.17
• IUPAC Name: N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
• SMILES: COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)NC3CCC(O)CC3)c(=O)c3ccccc32)cc1Cl
• InChI: InChI=1S/C26H29ClN4O7/c1-37-21-12-22(38-2)19(11-18(21)27)29-24(34)13-30-20-6-4-3-5-17(20)25(35)31(26(30)36)14-23(33)28-15-7-9-16(32)10-8-15/h3-6,11-12,15-16,32H,7-10,13-14H2,1-2H3,(H,28,33)(H,29,34)
• InChIKey: XEATVSCFZGTGQF-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 140.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.99
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?

The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide (CID 25165041) is N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide.

What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?

The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide is COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)NC3CCC(O)CC3)c(=O)c3ccccc32)cc1Cl.

What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?

The InChIKey is XEATVSCFZGTGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O7/c1-37-21-12-22(38-2)19(11-18(21)27)29-24(34)13-30-20-6-4-3-5-17(20)25(35)31(26(30)36)14-23(33)28-15-7-9-16(32)10-8-15/h3-6,11-12,15-16,32H,7-10,13-14H2,1-2H3,(H,28,33)(H,29,34).

What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?

N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide has a molecular weight of 544.99 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide is sourced from PubChem (CID 25165041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).